N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide

C21H25N3O3S — CID 55812354

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide
SMILESCCC(C)C(NC(=O)c1cccc(CS(C)(=O)=O)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3O3S/c1-4-14(2)19(20-22-17-10-5-6-11-18(17)23-20)24-21(25)16-9-7-8-15(12-16)13-28(3,26)27/h5-12,14,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQKKDRDUSEYFDOC-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.62
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 55812354) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID55812354
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide
SMILESCCC(C)C(NC(=O)c1cccc(CS(C)(=O)=O)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3O3S/c1-4-14(2)19(20-22-17-10-5-6-11-18(17)23-20)24-21(25)16-9-7-8-15(12-16)13-28(3,26)27/h5-12,14,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQKKDRDUSEYFDOC-UHFFFAOYSA-N
XLogP3.62
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(methylsulfonylmethyl)benzamide
CID 46561468
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(propylsulfonylamino)benzamide
CID 51966007
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,4-dimethoxybenzamide
CID 55812543
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-ethoxy-4-methoxybenzamide
CID 55814527
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 94613930
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55863434
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 55814441
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2,3-dichlorobenzamide
CID 55862922
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-methoxybenzamide
CID 22695827
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55882295
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 91640008

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide (CID 55812354) is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide is CCC(C)C(NC(=O)c1cccc(CS(C)(=O)=O)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is QKKDRDUSEYFDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-14(2)19(20-22-17-10-5-6-11-18(17)23-20)24-21(25)16-9-7-8-15(12-16)13-28(3,26)27/h5-12,14,19H,4,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 55812354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).